[(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate

C58H58F10NO11P — CID 87392635

About [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate

[(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate (PubChem CID 87392635) has the molecular formula C58H58F10NO11P and a molecular weight of 1166.05 g/mol. Its IUPAC name is [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate
• PubChem CID: 87392635
• Molecular Formula: C58H58F10NO11P
• Molecular Weight: 1166.05 g/mol
• Exact Mass: 1165.36
• IUPAC Name: [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate
• SMILES: CCCc1cc(-c2ccc(C(F)(F)F)cc2CN(C(=O)OC(C)(C)C)[C@@H](C)[C@@](OC(=O)O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(CCOP(=O)(OCc3ccccc3)OCc3ccccc3)cc2OC)c(OC)cc1F
• InChI: InChI=1S/C58H58F10NO11P/c1-8-15-40-28-47(50(74-6)32-49(40)59)46-22-21-42(56(60,61)62)27-41(46)33-69(52(70)79-54(3,4)5)36(2)55(80-53(71)72,43-29-44(57(63,64)65)31-45(30-43)58(66,67)68)48-23-20-37(26-51(48)75-7)24-25-76-81(73,77-34-38-16-11-9-12-17-38)78-35-39-18-13-10-14-19-39/h9-14,16-23,26-32,36H,8,15,24-25,33-35H2,1-7H3,(H,71,72)/t36-,55+/m0/s1
• InChIKey: ZHFQXNGBDQBABK-GIPHZNKQSA-N
• XLogP: 16.38
• TPSA: 139.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1166.05
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?

The IUPAC name of [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate (CID 87392635) is [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate.

What is the SMILES notation for [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?

The canonical SMILES for [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate is CCCc1cc(-c2ccc(C(F)(F)F)cc2CN(C(=O)OC(C)(C)C)[C@@H](C)[C@@](OC(=O)O)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(CCOP(=O)(OCc3ccccc3)OCc3ccccc3)cc2OC)c(OC)cc1F.

What is the InChIKey of [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?

The InChIKey is ZHFQXNGBDQBABK-GIPHZNKQSA-N. The full InChI is InChI=1S/C58H58F10NO11P/c1-8-15-40-28-47(50(74-6)32-49(40)59)46-22-21-42(56(60,61)62)27-41(46)33-69(52(70)79-54(3,4)5)36(2)55(80-53(71)72,43-29-44(57(63,64)65)31-45(30-43)58(66,67)68)48-23-20-37(26-51(48)75-7)24-25-76-81(73,77-34-38-16-11-9-12-17-38)78-35-39-18-13-10-14-19-39/h9-14,16-23,26-32,36H,8,15,24-25,33-35H2,1-7H3,(H,71,72)/t36-,55+/m0/s1.

What are the key properties of [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?

[(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate has a molecular weight of 1166.05 g/mol, XLogP of 16.38, 22 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[4-[2-bis(phenylmethoxy)phosphoryloxyethyl]-2-methoxyphenyl]-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate is sourced from PubChem (CID 87392635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).